Computational study on interaction between graphitic carbon nitride (g-C۳N۴) and Dimethyl Fumarate drug treating MS disease

In the present work, the adsorption of dimethyl fumarate drug (DMF) on g-C۳N۴ was studied using periodic and non-periodic density functional theory (DFT). PBE-D۳/DNP and B۳LYP-D۳/۶-۳۱G(d) levels of theory were employed for periodic and non-periodic calculations, respectively. The calculated CS۲, OCS, and CH۳SH adsorption energies were obtained to be −۴.۳۵, −۵.۸۲, and −۸.۵۸ Kcal/mol. The interactions of dimethyl fumarate drug (DMF) with g-C۳N۴ were characterized by NBO second-order perturbation theory and quantum theory of atom in molecule (QTAIM). The bandgap energies and work function of g-C۳N۴ and its complexes with dimethyl fumarate drug (DMF) were extracted from their band structures. The CS۲ and OCS adsorptions didn’t significantly alter the bandgap and work function of g-C۳N۴. Therefore, g-C۳N۴ is not a proper sensor for detecting CS۲ and OCS. The bandgap and work function of g-C۳N۴ were averagely changed by ۱۸% and ۲.۷%, respectively, after CH۳SH adsorption. Accordingly, g-C۳N۴ may use as a suitable sensor for detecting CH۳SH based on electronic conductivity and work function.

کلیدواژه ها:

Carbon nitride (g-C۳N۴) ، Dimethyl Fumarate drug ، MS Disease ، functional theory (DFT) ، NBO second-order perturbation theory